MMsINC Database Search


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MMsINC code: MMs00082097

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(OC)cc1)cc2

InChI:

InChI=1/C16H15NO4/c1-19-13-5-2-11(3-6-13)16(18)17-12-4-7-14-15(10-12)21-9-8-20-14/h2-7,10H,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5234 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.65485	SlogP: 2.7187	Reactive groups: 0

Topological Properties
Globularity: 0.0182891	Sterimol/B1: 2.59869	Sterimol/B2: 3.15754	Sterimol/B3: 3.88481
Sterimol/B4: 4.64272	Sterimol/L: 18.2193

Surface and Volume Properties
Accessible surface: 519.604	Positive charged surface: 358.717	Negative charged surface: 160.887	Volume: 266
Hydrophobic surface: 452.039	Hydrophilic surface: 67.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.